Basic information
- CAS
332063-11-3- Standard SMILES
COc1ccc(C2Oc3ccc(Br)cc3C3CC(c4cccs4)=NN32)cc1- InChIKey
QKMQPWRNLSJQFC-UHFFFAOYSA-N- Molecular formula
- C21H17BrN2O2S
- Average molar mass
- 441.3 g/mol
- Monoisotopic mass
- 440.01941
Names & identifiers
- Preferred name
- 4-[9-Bromo-2-(2-thienyl)-1,10B-dihydropyrazolo[1,5-C][1,3]benzoxazin-5-YL]phenyl methyl ether
- IUPAC
- 9-bromo-5-(4-methoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
- English name
- 4-[9-Bromo-2-(2-thienyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-5-yl]phenyl methyl ether
- Molecular formula
- C21H17BrN2O2S
- Molecular weight
- 441.34
Names & synonyms
STL191897AKOS000619003AKOS024304830ST502424971-(2-bromo-9-(2-thienyl)(6H,10aH-benzo[e]2-pyrazolino[1,5-c]1,3-oxazaperhydroi n-6-yl))-4-methoxybenzene4-[9-BROMO-2-(2-THIENYL)-1,10B-DIHYDROPYRAZOLO[1,5-C][1,3]BENZOXAZIN-5-YL]PHENYL METHYL ETHER9-bromo-5-(4-methoxyphenyl)-2-(thiophen-2-yl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine5H-Pyrazolo[1,5-c][1,3]benzoxazine, 9-bromo-1,10b-dihydro-5-(4-methoxyphenyl)-2-(2-thienyl)-
Database identifiers
- CAS
332063-11-3- PubChem CID
- 3122004
- EC Number
- 159-151-7
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 62.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 568
Physicochemical properties
- Boiling point
- 560.042 · 560.042±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.561 · 1.561±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 3.234 · 3.234±0.40(predicted)
Chemistry & industry
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMA ALDRICH IRELAND LTD[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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